(2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-[2-methoxy-4-(tetrazol-1-yl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C32H32ClFIN7O3 — CID 118134883

About (2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-[2-methoxy-4-(tetrazol-1-yl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-[2-methoxy-4-(tetrazol-1-yl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 118134883) has the molecular formula C32H32ClFIN7O3 and a molecular weight of 744.01 g/mol. Its IUPAC name is (2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-[2-methoxy-4-(tetrazol-1-yl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-[2-methoxy-4-(tetrazol-1-yl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 118134883
• Molecular Formula: C32H32ClFIN7O3
• Molecular Weight: 744.01 g/mol
• Exact Mass: 743.13
• IUPAC Name: (2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-[2-methoxy-4-(tetrazol-1-yl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: COc1cc(-n2cnnn2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(CI)c1F
• InChI: InChI=1S/C32H32ClFIN7O3/c1-31(2,3)14-25-32(21-10-8-18(33)12-23(21)38-30(32)44)26(20-7-5-6-17(15-35)27(20)34)28(39-25)29(43)37-22-11-9-19(13-24(22)45-4)42-16-36-40-41-42/h5-13,16,25-26,28,39H,14-15H2,1-4H3,(H,37,43)(H,38,44)/t25-,26-,28+,32+/m0/s1
• InChIKey: OMDVSNLYQYDSLC-CKHSQSCFSA-N
• XLogP: 5.79
• TPSA: 123.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.01
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-[2-methoxy-4-(tetrazol-1-yl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-[2-methoxy-4-(tetrazol-1-yl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 118134883) is (2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-[2-methoxy-4-(tetrazol-1-yl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for (2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-[2-methoxy-4-(tetrazol-1-yl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-[2-methoxy-4-(tetrazol-1-yl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(-n2cnnn2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(CI)c1F.

What is the InChIKey of (2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-[2-methoxy-4-(tetrazol-1-yl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is OMDVSNLYQYDSLC-CKHSQSCFSA-N. The full InChI is InChI=1S/C32H32ClFIN7O3/c1-31(2,3)14-25-32(21-10-8-18(33)12-23(21)38-30(32)44)26(20-7-5-6-17(15-35)27(20)34)28(39-25)29(43)37-22-11-9-19(13-24(22)45-4)42-16-36-40-41-42/h5-13,16,25-26,28,39H,14-15H2,1-4H3,(H,37,43)(H,38,44)/t25-,26-,28+,32+/m0/s1.

What are the key properties of (2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-[2-methoxy-4-(tetrazol-1-yl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

(2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-[2-methoxy-4-(tetrazol-1-yl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 744.01 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3R,3'S,5'S)-6-chloro-5'-(2,2-dimethylpropyl)-3'-[2-fluoro-3-(iodomethyl)phenyl]-N-[2-methoxy-4-(tetrazol-1-yl)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 118134883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).